1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde

C9H5N3O — CID 122535969

IUPAC1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1nc#ccn1
InChIInChI=1S/C9H5N3O/c13-7-8-3-1-6-12(8)9-10-4-2-5-11-9/h1,3-4,6-7H
InChIKeyXOXKURPHEVBLHL-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.68
Rot. Bonds2

About 1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde

1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde (PubChem CID 122535969) has the molecular formula C9H5N3O and a molecular weight of 171.16 g/mol. Its IUPAC name is 1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde
PubChem CID122535969
Molecular FormulaC9H5N3O
Molecular Weight171.16 g/mol
Exact Mass171.04
IUPAC Name1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1nc#ccn1
InChIInChI=1S/C9H5N3O/c13-7-8-3-1-6-12(8)9-10-4-2-5-11-9/h1,3-4,6-7H
InChIKeyXOXKURPHEVBLHL-UHFFFAOYSA-N
XLogP0.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde (CID 122535969) is 1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde is O=Cc1cccn1-c1nc#ccn1.
What is the InChIKey of 1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde?
The InChIKey is XOXKURPHEVBLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O/c13-7-8-3-1-6-12(8)9-10-4-2-5-11-9/h1,3-4,6-7H.
What are the key properties of 1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde?
1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde has a molecular weight of 171.16 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-didehydropyrimidin-2-yl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 122535969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).